REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3koc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.397 55.300 0.162 0.000 0.988 1 M CB 0.000 32.678 32.600 0.131 0.000 1.302 2 R N 1.266 121.818 120.500 0.088 0.000 2.628 2 R HA 0.941 5.282 4.340 0.001 0.000 0.288 2 R C -1.783 174.461 176.300 -0.093 0.000 0.980 2 R CA -0.981 55.027 56.100 -0.153 0.000 0.891 2 R CB 2.525 32.593 30.300 -0.387 0.000 1.188 2 R HN 1.058 nan 8.270 nan 0.000 0.450 3 V N 3.511 123.309 119.914 -0.193 0.000 2.733 3 V HA 0.339 4.460 4.120 0.001 0.000 0.306 3 V C -1.084 174.969 176.094 -0.068 0.000 1.084 3 V CA -0.687 61.578 62.300 -0.058 0.000 0.905 3 V CB 2.377 34.204 31.823 0.006 0.000 1.010 3 V HN 0.477 nan 8.190 nan 0.000 0.424 4 V N 8.160 128.149 119.914 0.124 0.000 2.333 4 V HA 0.473 4.594 4.120 0.001 0.000 0.274 4 V C 0.164 176.404 176.094 0.243 0.000 1.028 4 V CA -0.232 62.188 62.300 0.200 0.000 0.851 4 V CB 1.262 33.199 31.823 0.189 0.000 1.000 4 V HN 0.666 nan 8.190 nan 0.000 0.456 5 I N 5.548 126.206 120.570 0.145 0.000 2.365 5 I HA 0.429 4.600 4.170 0.001 0.000 0.291 5 I C 0.087 176.276 176.117 0.120 0.000 1.004 5 I CA -0.248 61.120 61.300 0.114 0.000 1.311 5 I CB 1.147 39.180 38.000 0.055 0.000 1.401 5 I HN 0.544 nan 8.210 nan 0.000 0.491 6 Q N 5.360 125.232 119.800 0.120 0.000 2.372 6 Q HA 0.476 4.817 4.340 0.001 0.000 0.273 6 Q C -0.815 175.201 176.000 0.028 0.000 1.078 6 Q CA -0.976 54.881 55.803 0.090 0.000 0.806 6 Q CB 3.236 32.073 28.738 0.165 0.000 1.332 6 Q HN 0.492 nan 8.270 nan 0.000 0.435 7 R N 1.527 122.004 120.500 -0.038 0.000 2.308 7 R HA 0.472 4.813 4.340 0.001 0.000 0.305 7 R C -0.629 175.663 176.300 -0.013 0.000 1.053 7 R CA -0.253 55.780 56.100 -0.112 0.000 0.957 7 R CB 0.730 30.836 30.300 -0.324 0.000 1.022 7 R HN 0.512 nan 8.270 nan 0.000 0.461 8 V N 0.894 120.846 119.914 0.063 0.000 2.962 8 V HA 0.455 4.576 4.120 0.001 0.000 0.313 8 V C -0.068 176.058 176.094 0.053 0.000 1.099 8 V CA -0.853 61.477 62.300 0.051 0.000 0.971 8 V CB 2.338 34.181 31.823 0.034 0.000 1.028 8 V HN 0.827 nan 8.190 nan 0.000 0.430 9 K N 1.811 122.220 120.400 0.015 0.000 2.374 9 K HA 0.569 4.890 4.320 0.001 0.000 0.196 9 K C 0.517 177.089 176.600 -0.047 0.000 1.023 9 K CA 0.676 56.952 56.287 -0.018 0.000 1.103 9 K CB 0.883 33.381 32.500 -0.004 0.000 0.848 9 K HN 1.236 nan 8.250 nan 0.000 0.528 10 G N 0.294 109.075 108.800 -0.031 0.000 2.358 10 G HA2 0.472 4.433 3.960 0.001 0.000 0.301 10 G HA3 0.472 4.433 3.960 0.001 0.000 0.301 10 G C -2.010 172.877 174.900 -0.021 0.000 1.539 10 G CA -0.482 44.596 45.100 -0.036 0.000 0.893 10 G HN 0.085 nan 8.290 nan 0.000 0.636 11 A N 0.234 123.038 122.820 -0.027 0.000 2.540 11 A HA 0.806 5.127 4.320 0.001 0.000 0.297 11 A C -1.201 176.367 177.584 -0.027 0.000 1.056 11 A CA -0.483 51.540 52.037 -0.023 0.000 0.700 11 A CB 1.180 20.160 19.000 -0.035 0.000 1.280 11 A HN 1.146 nan 8.150 nan 0.000 0.398 12 I N 2.619 123.178 120.570 -0.018 0.000 2.439 12 I HA 0.346 4.517 4.170 0.001 0.000 0.283 12 I C -0.810 175.299 176.117 -0.015 0.000 1.023 12 I CA -0.365 60.926 61.300 -0.016 0.000 1.100 12 I CB 1.715 39.710 38.000 -0.008 0.000 1.238 12 I HN 0.646 nan 8.210 nan 0.000 0.445 13 L N 6.106 127.318 121.223 -0.019 0.000 2.275 13 L HA 0.564 4.905 4.340 0.001 0.000 0.288 13 L C -0.363 176.502 176.870 -0.008 0.000 1.046 13 L CA 0.275 55.103 54.840 -0.021 0.000 0.805 13 L CB 1.175 43.217 42.059 -0.029 0.000 1.193 13 L HN 0.559 nan 8.230 nan 0.000 0.426 14 S N 3.197 118.894 115.700 -0.006 0.000 2.599 14 S HA 0.806 5.277 4.470 0.001 0.000 0.294 14 S C -0.785 173.829 174.600 0.023 0.000 1.094 14 S CA -0.595 57.614 58.200 0.015 0.000 0.931 14 S CB 2.183 65.400 63.200 0.029 0.000 1.093 14 S HN 0.544 nan 8.310 nan 0.000 0.488 15 V N -0.378 119.566 119.914 0.050 0.000 3.156 15 V HA 0.688 4.809 4.120 0.001 0.000 0.311 15 V C -0.292 175.864 176.094 0.103 0.000 1.208 15 V CA -1.366 60.986 62.300 0.086 0.000 1.063 15 V CB 1.095 32.958 31.823 0.066 0.000 1.098 15 V HN 0.816 nan 8.190 nan 0.000 0.452 27 L N 1.631 122.879 121.223 0.042 0.000 2.358 27 L HA 0.654 4.995 4.340 0.001 0.000 0.268 27 L C 0.084 176.977 176.870 0.039 0.000 1.032 27 L CA -0.748 54.124 54.840 0.053 0.000 0.805 27 L CB 1.349 43.450 42.059 0.070 0.000 1.253 27 L HN 0.461 nan 8.230 nan 0.000 0.452 28 E N 1.323 121.546 120.200 0.039 0.000 2.272 28 E HA 0.438 4.788 4.350 0.001 0.000 0.269 28 E C -1.281 175.335 176.600 0.026 0.000 0.877 28 E CA -0.800 55.617 56.400 0.028 0.000 0.755 28 E CB 2.111 31.827 29.700 0.026 0.000 1.192 28 E HN 0.497 nan 8.360 nan 0.000 0.422 29 I N 5.218 125.799 120.570 0.018 0.000 2.692 29 I HA 0.057 4.228 4.170 0.001 0.000 0.284 29 I C 1.187 177.311 176.117 0.011 0.000 1.159 29 I CA 0.455 61.763 61.300 0.012 0.000 1.423 29 I CB 0.458 38.462 38.000 0.006 0.000 1.380 29 I HN 0.578 nan 8.210 nan 0.000 0.580 30 I N 0.241 120.817 120.570 0.009 0.000 4.390 30 I HA 0.445 4.616 4.170 0.001 0.000 0.334 30 I C 0.031 176.150 176.117 0.004 0.000 1.379 30 I CA 0.024 61.330 61.300 0.010 0.000 1.197 30 I CB 0.569 38.581 38.000 0.019 0.000 1.396 30 I HN 0.410 nan 8.210 nan 0.000 0.511 31 S N 0.870 116.567 115.700 -0.004 0.000 2.556 31 S HA 0.480 4.951 4.470 0.001 0.000 0.280 31 S C -1.337 173.249 174.600 -0.023 0.000 1.141 31 S CA -0.513 57.678 58.200 -0.015 0.000 0.883 31 S CB 2.163 65.353 63.200 -0.017 0.000 1.103 31 S HN 0.356 nan 8.310 nan 0.000 0.453 32 E N 2.184 122.366 120.200 -0.030 0.000 2.291 32 E HA 0.467 4.818 4.350 0.001 0.000 0.276 32 E C -1.217 175.357 176.600 -0.045 0.000 0.896 32 E CA -0.509 55.870 56.400 -0.034 0.000 0.774 32 E CB 1.969 31.652 29.700 -0.027 0.000 1.227 32 E HN 0.669 nan 8.360 nan 0.000 0.413 33 I N -0.702 119.838 120.570 -0.050 0.000 2.740 33 I HA 0.582 4.753 4.170 0.001 0.000 0.303 33 I C 0.241 176.321 176.117 -0.062 0.000 1.044 33 I CA -0.941 60.324 61.300 -0.059 0.000 1.064 33 I CB 1.596 39.558 38.000 -0.063 0.000 1.249 33 I HN 0.109 nan 8.210 nan 0.000 0.433 34 K N 2.269 122.621 120.400 -0.080 0.000 2.958 34 K HA 0.291 4.612 4.320 0.001 0.000 0.304 34 K C -0.077 176.425 176.600 -0.163 0.000 0.995 34 K CA -0.444 55.778 56.287 -0.108 0.000 1.492 34 K CB -0.170 32.263 32.500 -0.111 0.000 1.842 34 K HN 0.677 nan 8.250 nan 0.000 0.725 35 N N 1.029 119.545 118.700 -0.306 0.000 2.357 35 N HA 0.070 4.811 4.740 0.001 0.000 0.257 35 N C 0.535 175.770 175.510 -0.458 0.000 1.250 35 N CA 0.886 53.635 53.050 -0.500 0.000 0.862 35 N CB 0.433 38.228 38.487 -1.154 0.000 1.066 35 N HN 0.624 nan 8.380 nan 0.000 0.468 36 G N 0.889 109.665 108.800 -0.039 0.000 2.404 36 G HA2 0.230 4.191 3.960 0.001 0.000 0.253 36 G HA3 0.230 4.191 3.960 0.001 0.000 0.253 36 G C -1.685 173.428 174.900 0.355 0.000 1.253 36 G CA -0.797 44.444 45.100 0.236 0.000 0.917 36 G HN 0.359 nan 8.290 nan 0.000 0.480 37 L N 0.603 121.970 121.223 0.241 0.000 2.334 37 L HA 0.693 5.034 4.340 0.001 0.000 0.276 37 L C -0.401 176.468 176.870 -0.002 0.000 1.014 37 L CA -0.829 54.089 54.840 0.130 0.000 0.815 37 L CB 2.220 44.360 42.059 0.135 0.000 1.268 37 L HN 0.560 nan 8.230 nan 0.000 0.428 38 I N 2.275 122.817 120.570 -0.048 0.000 2.306 38 I HA 0.286 4.457 4.170 0.001 0.000 0.288 38 I C -0.622 175.342 176.117 -0.255 0.000 1.036 38 I CA -0.163 61.009 61.300 -0.214 0.000 1.221 38 I CB 0.464 38.300 38.000 -0.274 0.000 1.385 38 I HN 0.627 nan 8.210 nan 0.000 0.472 39 C N 7.545 126.695 119.300 -0.251 0.000 2.303 39 C HA 0.401 4.862 4.460 0.001 0.000 0.341 39 C C -0.173 174.697 174.990 -0.199 0.000 1.244 39 C CA -0.562 58.384 59.018 -0.120 0.000 1.765 39 C CB -0.950 26.768 27.740 -0.037 0.000 2.379 39 C HN 0.542 nan 8.230 nan 0.000 0.530 40 F N 3.646 123.612 119.950 0.027 0.000 2.391 40 F HA 0.508 5.036 4.527 0.002 0.000 0.359 40 F C 0.145 175.970 175.800 0.041 0.000 1.122 40 F CA -0.496 57.519 58.000 0.025 0.000 1.120 40 F CB 0.616 39.613 39.000 -0.005 0.000 1.142 40 F HN 0.356 nan 8.300 nan 0.000 0.483 41 L N 3.574 124.931 121.223 0.224 0.000 2.325 41 L HA 0.794 5.135 4.340 0.001 0.000 0.281 41 L C -0.137 176.883 176.870 0.251 0.000 1.004 41 L CA -0.199 54.770 54.840 0.216 0.000 0.823 41 L CB 1.508 43.713 42.059 0.244 0.000 1.236 41 L HN 0.587 nan 8.230 nan 0.000 0.415 42 G N 5.633 114.575 108.800 0.237 0.000 2.416 42 G HA2 0.604 4.565 3.960 0.001 0.000 0.324 42 G HA3 0.604 4.565 3.960 0.001 0.000 0.324 42 G C -0.936 174.380 174.900 0.693 0.000 1.194 42 G CA -0.466 44.895 45.100 0.434 0.000 0.922 42 G HN 0.554 nan 8.290 nan 0.000 0.467 43 I N 2.605 123.572 120.570 0.661 0.000 2.315 43 I HA 0.193 4.364 4.170 0.001 0.000 0.291 43 I C 0.573 176.785 176.117 0.158 0.000 1.006 43 I CA -0.836 60.771 61.300 0.512 0.000 1.265 43 I CB 1.118 39.428 38.000 0.517 0.000 1.387 43 I HN 0.438 nan 8.210 nan 0.000 0.475 44 H N 6.024 125.047 119.070 -0.078 0.000 2.707 44 H HA 0.107 4.664 4.556 0.001 0.000 0.359 44 H C 1.142 176.317 175.328 -0.255 0.000 1.113 44 H CA 0.590 56.333 56.048 -0.507 0.000 1.422 44 H CB 1.290 30.967 29.762 -0.141 0.000 1.443 44 H HN 0.758 nan 8.280 nan 0.000 0.591 45 K N 3.687 123.896 120.400 -0.319 0.000 2.089 45 K HA -0.201 4.119 4.320 0.001 0.000 0.210 45 K C 1.259 177.888 176.600 0.048 0.000 1.048 45 K CA 2.105 58.319 56.287 -0.121 0.000 0.926 45 K CB -0.409 31.963 32.500 -0.212 0.000 0.714 45 K HN 0.706 nan 8.250 nan 0.000 0.448 46 N N 0.913 119.784 118.700 0.285 0.000 2.268 46 N HA 0.040 4.780 4.740 0.001 0.000 0.204 46 N C -0.823 174.723 175.510 0.060 0.000 1.124 46 N CA -0.161 52.947 53.050 0.097 0.000 0.838 46 N CB 0.295 38.799 38.487 0.029 0.000 0.994 46 N HN 0.446 nan 8.380 nan 0.000 0.489 47 D N 1.606 122.046 120.400 0.066 0.000 2.488 47 D HA -0.008 4.633 4.640 0.001 0.000 0.238 47 D C 0.978 177.255 176.300 -0.038 0.000 1.138 47 D CA 0.729 54.761 54.000 0.054 0.000 0.873 47 D CB 0.917 41.763 40.800 0.078 0.000 1.183 47 D HN 0.235 nan 8.370 nan 0.000 0.458 48 T N -1.184 113.450 114.554 0.133 0.000 2.938 48 T HA 0.158 4.509 4.350 0.001 0.000 0.285 48 T C 1.173 176.161 174.700 0.481 0.000 1.028 48 T CA -1.001 61.228 62.100 0.214 0.000 1.005 48 T CB 1.003 69.968 68.868 0.161 0.000 1.157 48 T HN 0.584 nan 8.240 nan 0.000 0.550 49 W N 0.980 122.450 121.300 0.283 0.000 2.364 49 W HA -0.167 4.494 4.660 0.001 0.000 0.281 49 W C 1.326 177.936 176.519 0.152 0.000 1.219 49 W CA 1.295 58.795 57.345 0.258 0.000 1.220 49 W CB 0.149 29.704 29.460 0.159 0.000 1.127 49 W HN 0.785 nan 8.180 nan 0.000 0.556 50 E N 0.586 120.864 120.200 0.131 0.000 2.051 50 E HA -0.214 4.136 4.350 0.001 0.000 0.192 50 E C 1.538 178.118 176.600 -0.032 0.000 0.991 50 E CA 1.492 57.886 56.400 -0.010 0.000 0.799 50 E CB -1.181 28.542 29.700 0.039 0.000 0.748 50 E HN 0.382 nan 8.360 nan 0.000 0.449 51 D N 1.537 121.972 120.400 0.058 0.000 2.156 51 D HA -0.214 4.427 4.640 0.001 0.000 0.190 51 D C 1.931 178.247 176.300 0.027 0.000 0.998 51 D CA 2.102 56.146 54.000 0.072 0.000 0.842 51 D CB -0.315 40.578 40.800 0.155 0.000 0.974 51 D HN 0.202 nan 8.370 nan 0.000 0.447 52 A N 1.741 124.565 122.820 0.008 0.000 1.881 52 A HA -0.227 4.094 4.320 0.001 0.000 0.219 52 A C 2.487 179.790 177.584 -0.469 0.000 1.215 52 A CA 1.498 53.383 52.037 -0.254 0.000 0.648 52 A CB -1.124 17.589 19.000 -0.478 0.000 0.832 52 A HN 0.257 nan 8.150 nan 0.000 0.455 53 L N -2.246 118.572 121.223 -0.676 0.000 2.051 53 L HA -0.268 4.073 4.340 0.001 0.000 0.214 53 L C 2.622 179.314 176.870 -0.297 0.000 1.076 53 L CA 2.513 56.990 54.840 -0.606 0.000 0.758 53 L CB -0.739 40.980 42.059 -0.565 0.000 0.890 53 L HN 0.689 nan 8.230 nan 0.000 0.433 54 Y N 0.426 120.562 120.300 -0.274 0.000 2.114 54 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 54 Y C 2.559 178.362 175.900 -0.162 0.000 1.143 54 Y CA 1.427 59.422 58.100 -0.174 0.000 1.135 54 Y CB -0.064 38.325 38.460 -0.118 0.000 0.980 54 Y HN -0.027 nan 8.280 nan 0.000 0.499 55 I N 0.442 120.980 120.570 -0.053 0.000 2.069 55 I HA -0.373 3.798 4.170 0.001 0.000 0.237 55 I C 2.463 178.468 176.117 -0.187 0.000 1.053 55 I CA 1.966 63.206 61.300 -0.100 0.000 1.311 55 I CB -1.391 36.589 38.000 -0.034 0.000 1.030 55 I HN 0.320 nan 8.210 nan 0.000 0.398 56 I N 0.267 120.627 120.570 -0.351 0.000 2.145 56 I HA -0.368 3.803 4.170 0.001 0.000 0.244 56 I C 2.870 178.843 176.117 -0.241 0.000 1.075 56 I CA 1.714 62.694 61.300 -0.533 0.000 1.332 56 I CB -0.489 36.985 38.000 -0.877 0.000 1.033 56 I HN 0.217 nan 8.210 nan 0.000 0.410 57 R N 0.638 120.972 120.500 -0.277 0.000 2.081 57 R HA -0.179 4.162 4.340 0.001 0.000 0.235 57 R C 2.346 178.517 176.300 -0.214 0.000 1.131 57 R CA 1.312 57.275 56.100 -0.228 0.000 0.960 57 R CB 0.030 30.181 30.300 -0.247 0.000 0.856 57 R HN 0.129 nan 8.270 nan 0.000 0.436 58 K N 0.328 120.541 120.400 -0.312 0.000 2.002 58 K HA -0.115 4.206 4.320 0.001 0.000 0.209 58 K C 2.180 178.736 176.600 -0.074 0.000 1.048 58 K CA 1.369 57.510 56.287 -0.242 0.000 0.930 58 K CB -0.917 31.384 32.500 -0.332 0.000 0.714 58 K HN 0.280 nan 8.250 nan 0.000 0.438 59 C N 1.239 120.541 119.300 0.002 0.000 2.385 59 C HA -0.139 4.322 4.460 0.001 0.000 0.275 59 C C 2.838 177.901 174.990 0.121 0.000 1.207 59 C CA 0.753 59.837 59.018 0.109 0.000 1.760 59 C CB -1.056 26.839 27.740 0.259 0.000 2.051 59 C HN 0.383 nan 8.230 nan 0.000 0.467 60 L N 0.470 121.764 121.223 0.119 0.000 2.072 60 L HA -0.076 4.265 4.340 0.001 0.000 0.205 60 L C 2.068 178.934 176.870 -0.006 0.000 1.079 60 L CA 1.503 56.375 54.840 0.053 0.000 0.752 60 L CB -0.720 41.359 42.059 0.032 0.000 0.906 60 L HN 0.494 nan 8.230 nan 0.000 0.436 61 N N -0.385 118.303 118.700 -0.021 0.000 2.356 61 N HA 0.134 4.875 4.740 0.001 0.000 0.178 61 N C 0.641 176.157 175.510 0.010 0.000 1.075 61 N CA 0.026 53.060 53.050 -0.028 0.000 0.889 61 N CB 0.590 39.042 38.487 -0.058 0.000 0.999 61 N HN 0.204 nan 8.380 nan 0.000 0.464 62 L N 2.141 123.376 121.223 0.021 0.000 2.601 62 L HA -0.005 4.335 4.340 0.001 0.000 0.277 62 L C 0.470 177.418 176.870 0.130 0.000 1.219 62 L CA 0.415 55.284 54.840 0.047 0.000 0.915 62 L CB 0.271 42.349 42.059 0.031 0.000 1.160 62 L HN -0.157 nan 8.230 nan 0.000 0.494 63 R N 5.007 125.594 120.500 0.145 0.000 2.287 63 R HA 0.253 4.594 4.340 0.001 0.000 0.327 63 R C 0.435 176.919 176.300 0.307 0.000 1.109 63 R CA -0.118 56.117 56.100 0.225 0.000 1.013 63 R CB 0.454 30.859 30.300 0.175 0.000 1.126 63 R HN 0.623 nan 8.270 nan 0.000 0.503 64 L N 1.218 122.629 121.223 0.313 0.000 2.693 64 L HA 0.296 4.637 4.340 0.001 0.000 0.235 64 L C 0.141 176.898 176.870 -0.189 0.000 1.127 64 L CA -0.161 54.736 54.840 0.095 0.000 0.914 64 L CB 0.261 42.174 42.059 -0.243 0.000 1.193 64 L HN 0.438 nan 8.230 nan 0.000 0.502 65 W N 0.951 122.280 121.300 0.048 0.000 2.639 65 W HA 0.305 4.966 4.660 0.001 0.000 0.347 65 W C -0.149 176.298 176.519 -0.120 0.000 1.067 65 W CA -0.846 56.477 57.345 -0.037 0.000 1.218 65 W CB 1.339 30.819 29.460 0.033 0.000 1.393 65 W HN -0.046 nan 8.180 nan 0.000 0.557 66 N N 1.601 120.318 118.700 0.028 0.000 2.399 66 N HA 0.005 4.746 4.740 0.001 0.000 0.250 66 N C -0.449 175.082 175.510 0.035 0.000 1.272 66 N CA 0.124 53.144 53.050 -0.051 0.000 0.928 66 N CB 0.441 38.862 38.487 -0.110 0.000 1.158 66 N HN 0.328 nan 8.380 nan 0.000 0.463 67 N N 0.498 119.198 118.700 0.001 0.000 2.623 67 N HA 0.111 4.852 4.740 0.001 0.000 0.256 67 N C -0.920 174.586 175.510 -0.007 0.000 1.045 67 N CA -0.374 52.679 53.050 0.004 0.000 0.863 67 N CB 0.399 38.889 38.487 0.005 0.000 1.182 67 N HN 0.366 nan 8.380 nan 0.000 0.523 68 D N 1.136 121.533 120.400 -0.006 0.000 4.334 68 D HA -0.392 4.249 4.640 0.001 0.000 0.183 68 D C 0.586 176.875 176.300 -0.018 0.000 0.667 68 D CA 1.657 55.651 54.000 -0.009 0.000 1.106 68 D CB -0.659 40.136 40.800 -0.008 0.000 0.544 68 D HN 0.694 nan 8.370 nan 0.000 0.458 69 N N 1.252 119.942 118.700 -0.016 0.000 2.290 69 N HA -0.080 4.661 4.740 0.001 0.000 0.179 69 N C -0.288 175.205 175.510 -0.029 0.000 1.016 69 N CA 0.510 53.548 53.050 -0.020 0.000 0.871 69 N CB 0.218 38.699 38.487 -0.010 0.000 0.987 69 N HN 0.233 nan 8.380 nan 0.000 0.431 70 K N 1.547 121.934 120.400 -0.021 0.000 2.379 70 K HA 0.085 4.405 4.320 0.001 0.000 0.284 70 K C 0.083 176.646 176.600 -0.061 0.000 1.044 70 K CA -0.154 56.123 56.287 -0.018 0.000 0.974 70 K CB 1.302 33.807 32.500 0.008 0.000 0.962 70 K HN 0.115 nan 8.250 nan 0.000 0.474 71 T N -1.384 113.108 114.554 -0.104 0.000 2.881 71 T HA 0.227 4.578 4.350 0.001 0.000 0.278 71 T C -0.315 174.269 174.700 -0.193 0.000 0.982 71 T CA -1.024 60.879 62.100 -0.327 0.000 0.989 71 T CB 0.086 68.641 68.868 -0.521 0.000 1.058 71 T HN 0.725 nan 8.240 nan 0.000 0.529 72 W N -0.057 121.258 121.300 0.025 0.000 7.467 72 W HA -0.174 4.487 4.660 0.001 0.000 0.416 72 W C 0.468 177.013 176.519 0.043 0.000 1.623 72 W CA 0.758 58.118 57.345 0.024 0.000 1.204 72 W CB -1.857 27.605 29.460 0.003 0.000 2.836 72 W HN 0.956 nan 8.180 nan 0.000 1.656 73 D N -0.065 120.431 120.400 0.160 0.000 2.615 73 D HA 0.017 4.657 4.640 0.001 0.000 0.259 73 D C 0.992 177.363 176.300 0.119 0.000 0.999 73 D CA 0.823 54.895 54.000 0.120 0.000 0.938 73 D CB 0.373 41.211 40.800 0.063 0.000 1.121 73 D HN -0.230 nan 8.370 nan 0.000 0.487 74 K N 1.223 121.713 120.400 0.150 0.000 2.164 74 K HA 0.353 4.673 4.320 0.001 0.000 0.258 74 K C -0.388 176.354 176.600 0.236 0.000 0.951 74 K CA -0.645 55.712 56.287 0.116 0.000 0.844 74 K CB 1.508 34.020 32.500 0.019 0.000 1.099 74 K HN 0.257 nan 8.250 nan 0.000 0.435 75 N N -1.055 117.723 118.700 0.130 0.000 2.478 75 N HA 0.104 4.844 4.740 0.001 0.000 0.275 75 N C 0.908 176.450 175.510 0.053 0.000 1.221 75 N CA -0.785 52.382 53.050 0.196 0.000 0.979 75 N CB 0.298 38.834 38.487 0.082 0.000 1.202 75 N HN 0.126 nan 8.380 nan 0.000 0.564 76 V N -0.024 119.984 119.914 0.157 0.000 2.380 76 V HA -0.258 3.863 4.120 0.001 0.000 0.251 76 V C 1.868 177.834 176.094 -0.214 0.000 1.063 76 V CA 1.902 64.177 62.300 -0.042 0.000 1.055 76 V CB -0.712 31.247 31.823 0.227 0.000 0.657 76 V HN 0.694 nan 8.190 nan 0.000 0.455 77 K N -0.515 119.712 120.400 -0.288 0.000 2.025 77 K HA -0.147 4.173 4.320 0.001 0.000 0.207 77 K C 1.885 178.310 176.600 -0.292 0.000 1.049 77 K CA 1.672 57.691 56.287 -0.448 0.000 0.933 77 K CB -0.376 31.787 32.500 -0.562 0.000 0.714 77 K HN 0.519 nan 8.250 nan 0.000 0.438 78 D N 1.087 121.333 120.400 -0.258 0.000 2.158 78 D HA -0.170 4.470 4.640 0.001 0.000 0.197 78 D C 1.628 177.735 176.300 -0.321 0.000 0.995 78 D CA 1.190 55.054 54.000 -0.227 0.000 0.846 78 D CB -0.094 40.606 40.800 -0.167 0.000 0.941 78 D HN 0.209 nan 8.370 nan 0.000 0.456 79 L N -0.058 120.837 121.223 -0.546 0.000 2.592 79 L HA 0.119 4.460 4.340 0.001 0.000 0.227 79 L C 0.535 176.944 176.870 -0.767 0.000 1.127 79 L CA -0.162 54.163 54.840 -0.858 0.000 0.884 79 L CB -0.347 40.721 42.059 -1.652 0.000 1.065 79 L HN 0.000 nan 8.230 nan 0.000 0.457 80 N N 0.362 118.832 118.700 -0.384 0.000 2.738 80 N HA -0.216 4.525 4.740 0.001 0.000 0.249 80 N C -0.822 174.724 175.510 0.060 0.000 1.047 80 N CA 0.533 53.534 53.050 -0.082 0.000 0.707 80 N CB -0.543 37.912 38.487 -0.054 0.000 0.937 80 N HN 0.196 nan 8.380 nan 0.000 0.545 81 Y N 0.607 120.889 120.300 -0.031 0.000 2.545 81 Y HA 0.461 5.012 4.550 0.001 0.000 0.324 81 Y C 1.159 177.083 175.900 0.040 0.000 1.220 81 Y CA -0.804 57.251 58.100 -0.075 0.000 1.290 81 Y CB 0.695 38.997 38.460 -0.263 0.000 1.355 81 Y HN 0.040 nan 8.280 nan 0.000 0.516 82 E N 0.361 120.653 120.200 0.154 0.000 2.232 82 E HA 0.651 5.002 4.350 0.001 0.000 0.265 82 E C -1.580 175.042 176.600 0.036 0.000 1.001 82 E CA -0.782 55.637 56.400 0.032 0.000 0.870 82 E CB 1.405 31.077 29.700 -0.047 0.000 1.175 82 E HN 0.221 nan 8.360 nan 0.000 0.407 83 L N 1.388 122.576 121.223 -0.058 0.000 2.386 83 L HA 0.391 4.732 4.340 0.001 0.000 0.271 83 L C -1.304 175.462 176.870 -0.173 0.000 0.993 83 L CA -0.641 54.128 54.840 -0.119 0.000 0.819 83 L CB 1.250 43.172 42.059 -0.229 0.000 1.294 83 L HN 0.331 nan 8.230 nan 0.000 0.414 84 L N 4.720 125.845 121.223 -0.164 0.000 2.276 84 L HA 0.580 4.921 4.340 0.001 0.000 0.286 84 L C -0.876 175.866 176.870 -0.213 0.000 1.024 84 L CA -0.170 54.568 54.840 -0.171 0.000 0.826 84 L CB 0.677 42.643 42.059 -0.156 0.000 1.211 84 L HN 0.325 nan 8.230 nan 0.000 0.422 85 I N 6.764 127.232 120.570 -0.171 0.000 2.307 85 I HA 0.348 4.518 4.170 0.001 0.000 0.289 85 I C -0.190 175.950 176.117 0.038 0.000 1.021 85 I CA -0.515 60.716 61.300 -0.115 0.000 1.224 85 I CB 1.126 39.038 38.000 -0.147 0.000 1.376 85 I HN 0.202 nan 8.210 nan 0.000 0.470 86 V N 4.980 124.884 119.914 -0.017 0.000 2.495 86 V HA 0.287 4.408 4.120 0.001 0.000 0.298 86 V C 0.484 176.669 176.094 0.152 0.000 1.031 86 V CA -0.558 61.765 62.300 0.037 0.000 0.871 86 V CB 2.156 33.882 31.823 -0.163 0.000 0.988 86 V HN 0.828 nan 8.190 nan 0.000 0.432 87 S N 3.858 119.645 115.700 0.145 0.000 2.481 87 S HA 0.324 4.795 4.470 0.001 0.000 0.276 87 S C -0.337 174.242 174.600 -0.035 0.000 1.247 87 S CA -0.193 58.039 58.200 0.054 0.000 1.053 87 S CB 0.354 63.285 63.200 -0.448 0.000 0.925 87 S HN 0.719 nan 8.310 nan 0.000 0.491 88 Q N 4.439 124.279 119.800 0.067 0.000 2.464 88 Q HA 0.367 4.708 4.340 0.001 0.000 0.256 88 Q C 0.078 176.080 176.000 0.004 0.000 1.020 88 Q CA -0.571 55.215 55.803 -0.028 0.000 0.716 88 Q CB 0.334 29.112 28.738 0.066 0.000 1.230 88 Q HN 0.790 nan 8.270 nan 0.000 0.494 89 F N 0.526 120.468 119.950 -0.014 0.000 2.558 89 F HA 0.117 4.645 4.527 0.001 0.000 0.298 89 F C 1.542 177.411 175.800 0.114 0.000 1.119 89 F CA 0.771 58.820 58.000 0.081 0.000 1.451 89 F CB -0.573 38.416 39.000 -0.020 0.000 1.091 89 F HN 0.442 nan 8.300 nan 0.000 0.563 90 T N -1.534 112.759 114.554 -0.434 0.000 3.155 90 T HA 0.005 4.356 4.350 0.001 0.000 0.264 90 T C 1.655 176.397 174.700 0.070 0.000 1.160 90 T CA 0.716 62.728 62.100 -0.147 0.000 1.075 90 T CB -0.814 67.864 68.868 -0.316 0.000 0.921 90 T HN 0.522 nan 8.240 nan 0.000 0.533 91 L N -0.678 120.542 121.223 -0.004 0.000 2.141 91 L HA 0.147 4.488 4.340 0.001 0.000 0.209 91 L C 0.997 177.730 176.870 -0.228 0.000 1.094 91 L CA 1.114 55.858 54.840 -0.161 0.000 0.763 91 L CB -0.328 41.541 42.059 -0.317 0.000 0.908 91 L HN 0.348 nan 8.230 nan 0.000 0.437 92 F N -0.407 119.671 119.950 0.214 0.000 2.916 92 F HA 0.277 4.804 4.527 0.001 0.000 0.294 92 F C 1.341 177.294 175.800 0.254 0.000 1.189 92 F CA -0.594 57.529 58.000 0.205 0.000 1.369 92 F CB -0.309 38.782 39.000 0.151 0.000 0.961 92 F HN -0.150 nan 8.300 nan 0.000 0.508 93 G N 1.671 110.710 108.800 0.399 0.000 2.621 93 G HA2 -0.053 3.907 3.960 0.001 0.000 0.306 93 G HA3 -0.053 3.907 3.960 0.001 0.000 0.306 93 G C -0.055 174.894 174.900 0.083 0.000 0.893 93 G CA -0.469 44.809 45.100 0.296 0.000 1.486 93 G HN 0.283 nan 8.290 nan 0.000 0.477 94 N N 1.701 120.436 118.700 0.058 0.000 2.468 94 N HA 0.031 4.772 4.740 0.001 0.000 0.265 94 N C 0.967 176.452 175.510 -0.041 0.000 1.199 94 N CA 0.689 53.759 53.050 0.033 0.000 0.928 94 N CB 1.012 39.539 38.487 0.067 0.000 1.059 94 N HN 0.357 nan 8.380 nan 0.000 0.467 95 T N -0.534 114.005 114.554 -0.025 0.000 3.111 95 T HA 0.206 4.557 4.350 0.001 0.000 0.284 95 T C 1.576 176.259 174.700 -0.029 0.000 0.983 95 T CA 0.284 62.359 62.100 -0.042 0.000 0.900 95 T CB 0.233 69.079 68.868 -0.037 0.000 1.132 95 T HN 0.486 nan 8.240 nan 0.000 0.531 96 K N 2.337 122.728 120.400 -0.016 0.000 1.965 96 K HA 0.277 4.598 4.320 0.001 0.000 0.218 96 K C 1.568 178.158 176.600 -0.018 0.000 1.048 96 K CA 1.791 58.072 56.287 -0.012 0.000 0.960 96 K CB -1.634 30.866 32.500 -0.000 0.000 0.732 96 K HN 0.874 nan 8.250 nan 0.000 0.444 97 K N 1.027 121.416 120.400 -0.020 0.000 2.292 97 K HA 0.515 4.835 4.320 0.001 0.000 0.290 97 K C 0.833 177.415 176.600 -0.030 0.000 1.083 97 K CA 0.215 56.488 56.287 -0.023 0.000 0.918 97 K CB -0.928 31.558 32.500 -0.023 0.000 1.089 97 K HN 1.970 nan 8.250 nan 0.000 0.473 98 G N 1.417 110.201 108.800 -0.026 0.000 2.730 98 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 98 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 98 G C -0.101 174.781 174.900 -0.030 0.000 1.343 98 G CA -0.286 44.798 45.100 -0.027 0.000 0.826 98 G HN 0.890 nan 8.290 nan 0.000 0.582 99 N N 0.880 119.565 118.700 -0.025 0.000 2.575 99 N HA 0.515 5.256 4.740 0.001 0.000 0.275 99 N C 0.293 175.787 175.510 -0.027 0.000 1.202 99 N CA 0.491 53.526 53.050 -0.024 0.000 0.945 99 N CB 0.614 39.091 38.487 -0.016 0.000 1.247 99 N HN 0.881 nan 8.380 nan 0.000 0.510 100 K N 1.658 122.031 120.400 -0.044 0.000 2.507 100 K HA 0.385 4.706 4.320 0.001 0.000 0.252 100 K C -2.974 173.550 176.600 -0.127 0.000 0.943 100 K CA -1.802 54.450 56.287 -0.058 0.000 0.808 100 K CB 0.709 33.184 32.500 -0.042 0.000 1.142 100 K HN -0.036 nan 8.250 nan 0.000 0.426 101 P HA 0.205 nan 4.420 nan 0.000 0.280 101 P C -1.155 175.673 177.300 -0.788 0.000 1.300 101 P CA -0.016 62.832 63.100 -0.420 0.000 0.785 101 P CB 0.704 32.186 31.700 -0.363 0.000 0.874 102 D N 2.544 122.639 120.400 -0.508 0.000 2.317 102 D HA 0.131 4.772 4.640 0.001 0.000 0.252 102 D C -0.682 175.379 176.300 -0.399 0.000 1.174 102 D CA -0.383 53.388 54.000 -0.383 0.000 0.866 102 D CB 0.071 40.793 40.800 -0.131 0.000 1.127 102 D HN 0.146 nan 8.370 nan 0.000 0.467 103 F N 3.230 123.286 119.950 0.177 0.000 2.987 103 F HA 0.219 4.747 4.527 0.002 0.000 0.302 103 F C 1.292 177.186 175.800 0.158 0.000 1.221 103 F CA -0.596 57.534 58.000 0.216 0.000 1.307 103 F CB -0.380 38.801 39.000 0.301 0.000 1.108 103 F HN 0.555 nan 8.300 nan 0.000 0.521 104 H N 1.061 120.211 119.070 0.133 0.000 2.261 104 H HA -0.052 4.505 4.556 0.001 0.000 0.301 104 H C 1.703 177.024 175.328 -0.011 0.000 1.067 104 H CA 2.054 58.135 56.048 0.055 0.000 1.297 104 H CB -0.089 29.687 29.762 0.023 0.000 1.377 104 H HN 0.327 nan 8.280 nan 0.000 0.492 105 L N 0.922 122.009 121.223 -0.227 0.000 2.633 105 L HA 0.124 4.465 4.340 0.001 0.000 0.235 105 L C 1.018 177.424 176.870 -0.774 0.000 1.163 105 L CA 0.247 54.778 54.840 -0.515 0.000 0.859 105 L CB -0.557 41.325 42.059 -0.296 0.000 0.973 105 L HN 0.293 nan 8.230 nan 0.000 0.451 106 A N 0.504 123.054 122.820 -0.451 0.000 2.409 106 A HA 0.524 4.845 4.320 0.001 0.000 0.262 106 A C 0.758 178.153 177.584 -0.314 0.000 1.113 106 A CA -0.229 51.557 52.037 -0.419 0.000 0.790 106 A CB 0.036 19.059 19.000 0.039 0.000 1.046 106 A HN 0.266 nan 8.150 nan 0.000 0.496 107 K N 2.017 122.253 120.400 -0.275 0.000 2.440 107 K HA 0.233 4.554 4.320 0.001 0.000 0.270 107 K C 0.357 176.923 176.600 -0.057 0.000 0.980 107 K CA 0.232 56.437 56.287 -0.137 0.000 0.953 107 K CB 0.136 32.598 32.500 -0.064 0.000 0.925 107 K HN 0.899 nan 8.250 nan 0.000 0.497 108 E N 2.953 123.123 120.200 -0.049 0.000 2.338 108 E HA 0.103 4.454 4.350 0.001 0.000 0.272 108 E C -1.624 174.990 176.600 0.022 0.000 1.029 108 E CA -1.999 54.382 56.400 -0.033 0.000 0.872 108 E CB 1.078 30.753 29.700 -0.042 0.000 1.015 108 E HN 0.342 nan 8.360 nan 0.000 0.417 109 P HA -0.275 nan 4.420 nan 0.000 0.222 109 P C 0.659 177.996 177.300 0.062 0.000 1.147 109 P CA 1.886 65.046 63.100 0.099 0.000 0.958 109 P CB 0.113 31.836 31.700 0.037 0.000 0.788 110 N N -0.708 117.995 118.700 0.005 0.000 2.142 110 N HA -0.122 4.619 4.740 0.001 0.000 0.186 110 N C 1.748 177.241 175.510 -0.029 0.000 1.023 110 N CA 1.222 54.252 53.050 -0.032 0.000 0.852 110 N CB -0.802 37.671 38.487 -0.024 0.000 0.998 110 N HN 0.400 nan 8.380 nan 0.000 0.424 111 E N 1.040 121.240 120.200 0.000 0.000 2.051 111 E HA -0.059 4.291 4.350 0.001 0.000 0.192 111 E C 2.043 178.694 176.600 0.085 0.000 0.991 111 E CA 1.112 57.523 56.400 0.019 0.000 0.799 111 E CB -0.138 29.555 29.700 -0.012 0.000 0.748 111 E HN 0.346 nan 8.360 nan 0.000 0.449 112 A N 1.533 124.424 122.820 0.119 0.000 1.859 112 A HA -0.235 4.086 4.320 0.001 0.000 0.217 112 A C 2.252 179.921 177.584 0.143 0.000 1.198 112 A CA 1.622 53.829 52.037 0.283 0.000 0.629 112 A CB -0.917 18.336 19.000 0.422 0.000 0.830 112 A HN 0.273 nan 8.150 nan 0.000 0.446 113 L N -0.837 120.184 121.223 -0.336 0.000 1.997 113 L HA -0.208 4.132 4.340 0.001 0.000 0.216 113 L C 2.252 178.939 176.870 -0.305 0.000 1.074 113 L CA 2.511 56.774 54.840 -0.961 0.000 0.763 113 L CB -0.398 41.193 42.059 -0.779 0.000 0.890 113 L HN 0.389 nan 8.230 nan 0.000 0.434 114 I N -1.476 119.042 120.570 -0.087 0.000 2.439 114 I HA -0.210 3.960 4.170 0.001 0.000 0.251 114 I C 2.084 178.293 176.117 0.155 0.000 1.139 114 I CA 1.149 62.462 61.300 0.022 0.000 1.438 114 I CB -0.475 37.533 38.000 0.014 0.000 1.085 114 I HN 0.360 nan 8.210 nan 0.000 0.427 115 F N 0.028 120.020 119.950 0.070 0.000 2.113 115 F HA -0.241 4.287 4.527 0.001 0.000 0.297 115 F C 2.462 178.406 175.800 0.241 0.000 1.103 115 F CA 1.822 59.914 58.000 0.153 0.000 1.248 115 F CB -1.039 38.072 39.000 0.184 0.000 0.999 115 F HN 0.249 nan 8.300 nan 0.000 0.475 116 Y N 1.245 121.666 120.300 0.201 0.000 2.102 116 Y HA -0.381 4.169 4.550 0.000 0.000 0.280 116 Y C 2.104 178.057 175.900 0.087 0.000 1.178 116 Y CA 2.537 60.744 58.100 0.178 0.000 1.146 116 Y CB -0.891 37.775 38.460 0.343 0.000 0.968 116 Y HN 0.144 nan 8.280 nan 0.000 0.504 117 N N -0.154 118.679 118.700 0.221 0.000 2.188 117 N HA -0.128 4.613 4.740 0.001 0.000 0.184 117 N C 1.695 177.214 175.510 0.016 0.000 1.018 117 N CA 1.300 54.418 53.050 0.113 0.000 0.858 117 N CB -0.170 38.380 38.487 0.106 0.000 0.989 117 N HN 0.310 nan 8.380 nan 0.000 0.426 118 K N 0.612 121.002 120.400 -0.016 0.000 2.032 118 K HA -0.073 4.248 4.320 0.001 0.000 0.209 118 K C 1.847 178.484 176.600 0.062 0.000 1.048 118 K CA 0.981 57.229 56.287 -0.065 0.000 0.927 118 K CB -0.235 32.130 32.500 -0.226 0.000 0.712 118 K HN 0.194 nan 8.250 nan 0.000 0.441 119 I N 1.439 122.009 120.570 -0.001 0.000 2.118 119 I HA -0.338 3.833 4.170 0.001 0.000 0.241 119 I C 2.143 178.235 176.117 -0.042 0.000 1.070 119 I CA 1.113 62.357 61.300 -0.093 0.000 1.327 119 I CB -0.430 37.426 38.000 -0.241 0.000 1.034 119 I HN 0.146 nan 8.210 nan 0.000 0.405 120 I N 0.660 121.209 120.570 -0.036 0.000 2.335 120 I HA -0.270 3.901 4.170 0.001 0.000 0.251 120 I C 2.109 178.287 176.117 0.103 0.000 1.129 120 I CA 1.621 62.956 61.300 0.058 0.000 1.402 120 I CB -1.511 36.467 38.000 -0.037 0.000 1.069 120 I HN 0.291 nan 8.210 nan 0.000 0.424 121 D N 0.779 121.218 120.400 0.065 0.000 2.084 121 D HA -0.206 4.435 4.640 0.001 0.000 0.196 121 D C 2.093 178.449 176.300 0.093 0.000 0.985 121 D CA 1.223 55.263 54.000 0.066 0.000 0.826 121 D CB -0.264 40.558 40.800 0.036 0.000 0.978 121 D HN 0.271 nan 8.370 nan 0.000 0.456 122 E N 0.022 120.284 120.200 0.102 0.000 2.118 122 E HA -0.175 4.176 4.350 0.001 0.000 0.195 122 E C 1.872 178.496 176.600 0.039 0.000 0.992 122 E CA 0.794 57.244 56.400 0.084 0.000 0.804 122 E CB -0.406 29.366 29.700 0.121 0.000 0.741 122 E HN 0.131 nan 8.360 nan 0.000 0.458 123 F N 1.209 121.169 119.950 0.016 0.000 2.046 123 F HA -0.128 4.399 4.527 0.001 0.000 0.297 123 F C 2.121 177.950 175.800 0.048 0.000 1.123 123 F CA 1.668 59.678 58.000 0.017 0.000 1.199 123 F CB -0.479 38.511 39.000 -0.016 0.000 0.972 123 F HN 0.031 nan 8.300 nan 0.000 0.474 124 K N 0.058 120.599 120.400 0.235 0.000 2.211 124 K HA -0.192 4.129 4.320 0.001 0.000 0.204 124 K C 1.940 178.609 176.600 0.114 0.000 1.047 124 K CA 1.338 57.699 56.287 0.123 0.000 0.935 124 K CB -0.225 32.314 32.500 0.065 0.000 0.728 124 K HN 0.325 nan 8.250 nan 0.000 0.452 125 K N 0.957 121.424 120.400 0.113 0.000 2.007 125 K HA -0.124 4.197 4.320 0.001 0.000 0.206 125 K C 2.235 178.899 176.600 0.106 0.000 1.047 125 K CA 1.087 57.428 56.287 0.090 0.000 0.937 125 K CB -0.055 32.490 32.500 0.075 0.000 0.718 125 K HN 0.164 nan 8.250 nan 0.000 0.438 126 Q N -0.847 119.024 119.800 0.119 0.000 2.291 126 Q HA -0.126 4.215 4.340 0.001 0.000 0.205 126 Q C 0.976 177.079 176.000 0.171 0.000 0.970 126 Q CA 1.192 57.058 55.803 0.105 0.000 0.876 126 Q CB 0.205 28.976 28.738 0.054 0.000 0.935 126 Q HN 0.264 nan 8.270 nan 0.000 0.455 127 Y N -0.102 120.246 120.300 0.080 0.000 2.756 127 Y HA 0.275 4.826 4.550 0.002 0.000 0.131 127 Y C -0.093 175.827 175.900 0.034 0.000 0.878 127 Y CA -0.294 57.839 58.100 0.055 0.000 1.735 127 Y CB 0.348 38.848 38.460 0.066 0.000 1.144 127 Y HN -0.043 nan 8.280 nan 0.000 0.356 128 N N 0.555 119.328 118.700 0.121 0.000 2.367 128 N HA 0.066 4.807 4.740 0.001 0.000 0.278 128 N C -0.169 175.253 175.510 -0.147 0.000 1.117 128 N CA 0.091 53.103 53.050 -0.064 0.000 0.867 128 N CB 1.296 39.702 38.487 -0.135 0.000 1.649 128 N HN 0.621 nan 8.380 nan 0.000 0.479 129 D N 1.611 121.966 120.400 -0.076 0.000 2.182 129 D HA -0.173 4.468 4.640 0.001 0.000 0.201 129 D C 0.058 176.296 176.300 -0.104 0.000 0.986 129 D CA 1.468 55.431 54.000 -0.063 0.000 0.847 129 D CB 0.290 41.071 40.800 -0.031 0.000 0.942 129 D HN 0.616 nan 8.370 nan 0.000 0.467 130 D N -0.615 119.700 120.400 -0.141 0.000 2.249 130 D HA -0.011 4.630 4.640 0.001 0.000 0.205 130 D C 1.759 177.942 176.300 -0.195 0.000 0.962 130 D CA 0.506 54.422 54.000 -0.140 0.000 0.860 130 D CB 0.223 40.953 40.800 -0.116 0.000 0.955 130 D HN 0.068 nan 8.370 nan 0.000 0.505 131 K N 0.303 120.501 120.400 -0.338 0.000 2.487 131 K HA 0.080 4.401 4.320 0.001 0.000 0.192 131 K C 0.080 176.494 176.600 -0.310 0.000 1.027 131 K CA 0.274 56.311 56.287 -0.417 0.000 1.054 131 K CB 0.803 32.729 32.500 -0.958 0.000 0.824 131 K HN 0.218 nan 8.250 nan 0.000 0.510 132 I N 2.183 122.606 120.570 -0.245 0.000 2.330 132 I HA 0.231 4.402 4.170 0.001 0.000 0.286 132 I C -0.111 175.929 176.117 -0.129 0.000 1.025 132 I CA -0.931 60.253 61.300 -0.193 0.000 1.197 132 I CB 0.769 38.680 38.000 -0.148 0.000 1.358 132 I HN -0.309 nan 8.210 nan 0.000 0.467 133 K N 6.475 126.801 120.400 -0.123 0.000 2.166 133 K HA 0.788 5.109 4.320 0.001 0.000 0.245 133 K C -0.252 176.314 176.600 -0.056 0.000 0.967 133 K CA -0.540 55.703 56.287 -0.074 0.000 0.863 133 K CB 2.362 34.820 32.500 -0.069 0.000 1.107 133 K HN 0.683 nan 8.250 nan 0.000 0.436 134 I N -2.940 117.632 120.570 0.004 0.000 3.174 134 I HA 0.825 4.996 4.170 0.001 0.000 0.313 134 I C 0.093 176.256 176.117 0.077 0.000 1.155 134 I CA -1.156 60.191 61.300 0.078 0.000 0.977 134 I CB 2.250 40.360 38.000 0.183 0.000 1.248 134 I HN 0.480 nan 8.210 nan 0.000 0.453 135 G N 0.922 109.792 108.800 0.118 0.000 2.601 135 G HA2 0.452 4.412 3.960 0.001 0.000 0.317 135 G HA3 0.452 4.412 3.960 0.001 0.000 0.317 135 G C -1.277 173.671 174.900 0.079 0.000 1.246 135 G CA -0.956 44.180 45.100 0.060 0.000 1.012 135 G HN 0.748 nan 8.290 nan 0.000 0.494 136 K N 0.484 120.911 120.400 0.044 0.000 2.292 136 K HA 0.223 4.544 4.320 0.001 0.000 0.290 136 K C -0.264 176.362 176.600 0.043 0.000 1.083 136 K CA -0.477 55.847 56.287 0.061 0.000 0.918 136 K CB 0.043 32.577 32.500 0.056 0.000 1.089 136 K HN 0.326 nan 8.250 nan 0.000 0.473 137 F N 2.980 122.849 119.950 -0.136 0.000 2.635 137 F HA -0.011 4.517 4.527 0.001 0.000 0.379 137 F C 1.504 177.250 175.800 -0.090 0.000 1.094 137 F CA 1.949 59.814 58.000 -0.225 0.000 1.300 137 F CB 0.491 39.271 39.000 -0.366 0.000 1.035 137 F HN 0.898 nan 8.300 nan 0.000 0.581 138 G N 3.507 112.167 108.800 -0.233 0.000 2.180 138 G HA2 -0.369 3.592 3.960 0.001 0.000 0.263 138 G HA3 -0.369 3.592 3.960 0.001 0.000 0.263 138 G C -0.203 174.732 174.900 0.057 0.000 0.989 138 G CA 0.421 45.522 45.100 0.001 0.000 0.692 138 G HN 0.805 nan 8.290 nan 0.000 0.526 139 N N -1.227 117.493 118.700 0.034 0.000 2.319 139 N HA 0.456 5.197 4.740 0.001 0.000 0.305 139 N C -0.609 174.945 175.510 0.073 0.000 1.103 139 N CA -0.910 52.184 53.050 0.073 0.000 0.815 139 N CB 1.257 39.786 38.487 0.071 0.000 1.288 139 N HN 0.195 nan 8.380 nan 0.000 0.493 140 Y N 2.807 123.118 120.300 0.017 0.000 2.713 140 Y HA 0.089 4.639 4.550 0.001 0.000 0.341 140 Y C -0.626 175.280 175.900 0.010 0.000 1.167 140 Y CA 0.261 58.367 58.100 0.011 0.000 1.503 140 Y CB 0.118 38.586 38.460 0.013 0.000 1.199 140 Y HN 0.349 nan 8.280 nan 0.000 0.525 141 M N 5.592 124.892 119.600 -0.500 0.000 2.508 141 M HA 0.257 4.738 4.480 0.001 0.000 0.327 141 M C -0.850 175.098 176.300 -0.587 0.000 1.160 141 M CA -0.702 54.384 55.300 -0.357 0.000 0.980 141 M CB 1.835 34.324 32.600 -0.185 0.000 1.693 141 M HN 0.657 nan 8.290 nan 0.000 0.452 142 N N 2.467 121.017 118.700 -0.250 0.000 2.444 142 N HA 0.578 5.319 4.740 0.001 0.000 0.262 142 N C -1.745 173.725 175.510 -0.066 0.000 0.974 142 N CA -0.383 52.591 53.050 -0.128 0.000 0.933 142 N CB 0.825 39.341 38.487 0.048 0.000 1.137 142 N HN 0.577 nan 8.380 nan 0.000 0.498 143 I N 1.817 122.357 120.570 -0.050 0.000 2.382 143 I HA 0.291 4.462 4.170 0.001 0.000 0.286 143 I C -0.805 175.321 176.117 0.015 0.000 1.002 143 I CA -0.980 60.315 61.300 -0.009 0.000 1.135 143 I CB 1.531 39.541 38.000 0.016 0.000 1.288 143 I HN 0.347 nan 8.210 nan 0.000 0.448 144 D N 6.455 126.861 120.400 0.011 0.000 2.316 144 D HA 0.381 5.022 4.640 0.001 0.000 0.245 144 D C -0.463 175.848 176.300 0.018 0.000 1.171 144 D CA 0.098 54.107 54.000 0.016 0.000 0.856 144 D CB 1.888 42.694 40.800 0.011 0.000 1.090 144 D HN 0.093 nan 8.370 nan 0.000 0.476 145 V N 2.449 122.381 119.914 0.030 0.000 2.531 145 V HA 0.311 4.432 4.120 0.001 0.000 0.301 145 V C 0.263 176.373 176.094 0.028 0.000 1.034 145 V CA -0.830 61.492 62.300 0.037 0.000 0.865 145 V CB 2.066 33.938 31.823 0.081 0.000 0.995 145 V HN 0.418 nan 8.190 nan 0.000 0.424 146 T N 4.619 119.184 114.554 0.018 0.000 2.794 146 T HA 0.229 4.580 4.350 0.001 0.000 0.304 146 T C 0.288 174.999 174.700 0.019 0.000 0.973 146 T CA -0.267 61.841 62.100 0.013 0.000 0.972 146 T CB -0.451 68.420 68.868 0.004 0.000 0.952 146 T HN 0.565 nan 8.240 nan 0.000 0.509 147 N N 3.419 122.131 118.700 0.021 0.000 2.452 147 N HA 0.032 4.772 4.740 0.001 0.000 0.266 147 N C -0.303 175.211 175.510 0.007 0.000 1.175 147 N CA -0.080 52.981 53.050 0.019 0.000 0.945 147 N CB 1.054 39.553 38.487 0.020 0.000 1.063 147 N HN 0.587 nan 8.380 nan 0.000 0.472 148 D N 2.053 122.452 120.400 -0.002 0.000 2.557 148 D HA 0.397 5.037 4.640 0.001 0.000 0.236 148 D C 0.678 176.955 176.300 -0.038 0.000 1.154 148 D CA -0.450 53.544 54.000 -0.010 0.000 0.985 148 D CB -0.194 40.614 40.800 0.013 0.000 1.010 148 D HN 0.710 nan 8.370 nan 0.000 0.516 149 G N 2.740 111.526 108.800 -0.024 0.000 3.594 149 G HA2 0.034 3.995 3.960 0.001 0.000 0.107 149 G HA3 0.034 3.995 3.960 0.001 0.000 0.107 149 G C -1.885 173.011 174.900 -0.007 0.000 1.307 149 G CA -0.531 44.553 45.100 -0.027 0.000 1.089 149 G HN 0.468 nan 8.290 nan 0.000 0.364 150 P HA 0.647 nan 4.420 nan 0.000 0.274 150 P C -1.039 176.269 177.300 0.013 0.000 1.237 150 P CA -0.344 62.757 63.100 0.003 0.000 0.793 150 P CB 1.869 33.574 31.700 0.008 0.000 0.977 151 V N 1.374 121.291 119.914 0.005 0.000 2.409 151 V HA 0.301 4.421 4.120 0.001 0.000 0.290 151 V C -0.396 175.713 176.094 0.025 0.000 1.017 151 V CA -0.387 61.934 62.300 0.035 0.000 0.841 151 V CB 1.611 33.452 31.823 0.030 0.000 1.003 151 V HN 0.638 nan 8.190 nan 0.000 0.426 152 T N 6.221 120.796 114.554 0.036 0.000 2.770 152 T HA 0.625 4.976 4.350 0.001 0.000 0.283 152 T C -0.321 174.406 174.700 0.045 0.000 0.988 152 T CA -0.381 61.746 62.100 0.044 0.000 0.957 152 T CB 1.345 70.234 68.868 0.034 0.000 0.930 152 T HN 0.233 nan 8.240 nan 0.000 0.443 153 I N 2.723 123.327 120.570 0.057 0.000 2.607 153 I HA 0.471 4.642 4.170 0.001 0.000 0.305 153 I C -0.664 175.532 176.117 0.130 0.000 0.995 153 I CA -1.141 60.193 61.300 0.056 0.000 1.148 153 I CB 1.744 39.750 38.000 0.009 0.000 1.323 153 I HN 0.663 nan 8.210 nan 0.000 0.461 154 Y N 5.159 125.450 120.300 -0.014 0.000 2.425 154 Y HA 0.662 5.212 4.550 0.001 0.000 0.344 154 Y C -0.935 174.970 175.900 0.009 0.000 0.969 154 Y CA -0.765 57.332 58.100 -0.005 0.000 1.052 154 Y CB 1.623 40.072 38.460 -0.018 0.000 1.215 154 Y HN 0.349 nan 8.280 nan 0.000 0.451 155 I N 5.716 125.781 120.570 -0.841 0.000 2.548 155 I HA 0.225 4.395 4.170 0.001 0.000 0.287 155 I C -1.603 174.124 176.117 -0.649 0.000 1.103 155 I CA -0.715 60.297 61.300 -0.480 0.000 1.049 155 I CB 1.894 39.795 38.000 -0.163 0.000 1.232 155 I HN 0.520 nan 8.210 nan 0.000 0.429 156 D N 4.262 124.462 120.400 -0.335 0.000 2.381 156 D HA 0.184 4.825 4.640 0.001 0.000 0.235 156 D C 1.122 177.376 176.300 -0.077 0.000 1.068 156 D CA -0.261 53.647 54.000 -0.154 0.000 0.832 156 D CB 1.980 42.832 40.800 0.086 0.000 1.101 156 D HN 0.681 nan 8.370 nan 0.000 0.515 157 T N 0.801 115.280 114.554 -0.125 0.000 3.072 157 T HA -0.115 4.235 4.350 0.001 0.000 0.266 157 T C 0.806 175.468 174.700 -0.063 0.000 1.127 157 T CA 0.705 62.712 62.100 -0.155 0.000 1.107 157 T CB -0.234 68.553 68.868 -0.136 0.000 0.910 157 T HN 0.333 nan 8.240 nan 0.000 0.513 158 H N 2.176 121.231 119.070 -0.026 0.000 2.799 158 H HA 0.605 5.162 4.556 0.001 0.000 0.225 158 H C -0.539 174.782 175.328 -0.011 0.000 1.904 158 H CA -0.796 55.232 56.048 -0.034 0.000 1.344 158 H CB -0.583 29.165 29.762 -0.022 0.000 1.744 158 H HN 0.443 nan 8.280 nan 0.000 0.542 159 D N 0.000 120.438 120.400 0.063 0.000 6.856 159 D HA 0.000 4.641 4.640 0.001 0.000 0.175 159 D CA 0.000 54.021 54.000 0.036 0.000 0.868 159 D CB 0.000 40.828 40.800 0.046 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683